ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate

C13H20O3 — CID 134968892

IUPACethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
SMILESCCOC(=O)/C=C/C(C)(C)C/C=C/C(C)=O
InChIInChI=1S/C13H20O3/c1-5-16-12(15)8-10-13(3,4)9-6-7-11(2)14/h6-8,10H,5,9H2,1-4H3/b7-6+,10-8+
InChIKeyXADMFABRSYABSW-LQPGMRSMSA-N
MW224.30 g/mol
LogP2.67
Rot. Bonds6

About ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate

ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate (PubChem CID 134968892) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate.

Molecular Properties

Compound Nameethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
PubChem CID134968892
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate
SMILESCCOC(=O)/C=C/C(C)(C)C/C=C/C(C)=O
InChIInChI=1S/C13H20O3/c1-5-16-12(15)8-10-13(3,4)9-6-7-11(2)14/h6-8,10H,5,9H2,1-4H3/b7-6+,10-8+
InChIKeyXADMFABRSYABSW-LQPGMRSMSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl (E)-2-heptenoate
CID 5358363
Ethyl trans-2-hexenoate
CID 5364778
3-Hexenyl 2-hexenoate, (3Z,2E)-
CID 5367679
Butyl hex-2-enoate
CID 575426
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Ethyl hex-2-enoate
CID 519129
Ethyl (3Z)-hexenoate
CID 12349896
Artemisyl acetate
CID 524254
Allyl hexenoate
CID 11812127
(E)-2-Hexenyl 2-methyl-(E)-2-butenoate
CID 5353010
Butyl (2E)-2-hexenoate
CID 5370502
2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 131881186

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate?
The IUPAC name of ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate (CID 134968892) is ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate.
What is the SMILES notation for ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate?
The canonical SMILES for ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate is CCOC(=O)/C=C/C(C)(C)C/C=C/C(C)=O.
What is the InChIKey of ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate?
The InChIKey is XADMFABRSYABSW-LQPGMRSMSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-16-12(15)8-10-13(3,4)9-6-7-11(2)14/h6-8,10H,5,9H2,1-4H3/b7-6+,10-8+.
What are the key properties of ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate?
ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate has a molecular weight of 224.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,6E)-4,4-dimethyl-8-oxonona-2,6-dienoate is sourced from PubChem (CID 134968892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).